GENERAL INFO

Title: 000241886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12N2O6S
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1612.30712438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1881 -1.2622 0.7374 9.3037

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.0858 -150.1678 -156.0908 17.0719 16.0064 -7.8115

JOB |

Energies

Energy Value Units
SCF Done: -1612.30709446 Eh
Zero-point correction 0.264111 Eh
Thermal correction to Energy 0.286776 Eh
Thermal correction to Enthalpy 0.287720 Eh
Thermal correction to Gibbs Free Energy 0.207611 Eh
Sum of electronic and zero-point Energies -1612.042983 Eh
Sum of electronic and thermal Energies -1612.020319 Eh
Sum of electronic and thermal Enthalpies -1612.019374 Eh
Sum of electronic and thermal Free Energies -1612.099483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2109 -0.9265 0.9305 9.3041

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.5954 -150.9178 -157.5311 18.2052 17.3898 -8.6786

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